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Compile Data Set for Download or QSAR

Found 25 hits Enz. Inhib. hit(s) with Target = 'NACHT, LRR and PYD domains-containing protein 3' and Ligand = 'BDBM50155926'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
NACHT, LRR and PYD domains-containing protein 3


(Mus musculus)
BDBM50155926
PNG
(CHEMBL3183703)
Show SMILES CC(C)(O)c1coc(c1)S(=O)(=O)NC(=O)Nc1c2CCCc2cc2CCCc12
Show InChI InChI=1S/C20H24N2O5S/c1-20(2,24)14-10-17(27-11-14)28(25,26)22-19(23)21-18-15-7-3-5-12(15)9-13-6-4-8-16(13)18/h9-11,24H,3-8H2,1-2H3,(H2,21,22,23)
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n/an/a 0.390n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00149
BindingDB Entry DOI: 10.7270/Q2MP57D8
More data for this
Ligand-Target Pair
NACHT, LRR and PYD domains-containing protein 3


(Homo sapiens (Human))
BDBM50155926
PNG
(CHEMBL3183703)
Show SMILES CC(C)(O)c1coc(c1)S(=O)(=O)NC(=O)Nc1c2CCCc2cc2CCCc12
Show InChI InChI=1S/C20H24N2O5S/c1-20(2,24)14-10-17(27-11-14)28(25,26)22-19(23)21-18-15-7-3-5-12(15)9-13-6-4-8-16(13)18/h9-11,24H,3-8H2,1-2H3,(H2,21,22,23)
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n/an/a 5n/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of NLRP3 in human monocyte derived macrophages assessed as reduction in LPS-induced IL-1beta production incubated for 30 mins followed by ...


Bioorg Med Chem Lett 28: 793-795 (2018)


Article DOI: 10.1016/j.bmcl.2017.12.054
BindingDB Entry DOI: 10.7270/Q26T0Q81
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
NACHT, LRR and PYD domains-containing protein 3


(Homo sapiens (Human))
BDBM50155926
PNG
(CHEMBL3183703)
Show SMILES CC(C)(O)c1coc(c1)S(=O)(=O)NC(=O)Nc1c2CCCc2cc2CCCc12
Show InChI InChI=1S/C20H24N2O5S/c1-20(2,24)14-10-17(27-11-14)28(25,26)22-19(23)21-18-15-7-3-5-12(15)9-13-6-4-8-16(13)18/h9-11,24H,3-8H2,1-2H3,(H2,21,22,23)
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n/an/a 5n/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of NLRP3 in human monocyte derived macrophages assessed as reduction in LPS-induced IL-1beta production incubated for 30 mins followed by ...


Bioorg Med Chem Lett 28: 793-795 (2018)


Article DOI: 10.1016/j.bmcl.2017.12.054
BindingDB Entry DOI: 10.7270/Q26T0Q81
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
NACHT, LRR and PYD domains-containing protein 3


(Homo sapiens (Human))
BDBM50155926
PNG
(CHEMBL3183703)
Show SMILES CC(C)(O)c1coc(c1)S(=O)(=O)NC(=O)Nc1c2CCCc2cc2CCCc12
Show InChI InChI=1S/C20H24N2O5S/c1-20(2,24)14-10-17(27-11-14)28(25,26)22-19(23)21-18-15-7-3-5-12(15)9-13-6-4-8-16(13)18/h9-11,24H,3-8H2,1-2H3,(H2,21,22,23)
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n/an/a 6n/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of NLRP3 in human monocyte derived macrophages assessed as reduction in LPS-induced IL-1beta production incubated for 30 mins followed by ...


Bioorg Med Chem Lett 28: 793-795 (2018)


Article DOI: 10.1016/j.bmcl.2017.12.054
BindingDB Entry DOI: 10.7270/Q26T0Q81
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
NACHT, LRR and PYD domains-containing protein 3


(Homo sapiens (Human))
BDBM50155926
PNG
(CHEMBL3183703)
Show SMILES CC(C)(O)c1coc(c1)S(=O)(=O)NC(=O)Nc1c2CCCc2cc2CCCc12
Show InChI InChI=1S/C20H24N2O5S/c1-20(2,24)14-10-17(27-11-14)28(25,26)22-19(23)21-18-15-7-3-5-12(15)9-13-6-4-8-16(13)18/h9-11,24H,3-8H2,1-2H3,(H2,21,22,23)
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n/an/a 6n/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of NLRP3 in human monocyte derived macrophages assessed as reduction in LPS-induced IL-1beta production incubated for 30 mins followed by ...


Bioorg Med Chem Lett 28: 793-795 (2018)


Article DOI: 10.1016/j.bmcl.2017.12.054
BindingDB Entry DOI: 10.7270/Q26T0Q81
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
NACHT, LRR and PYD domains-containing protein 3


(Homo sapiens (Human))
BDBM50155926
PNG
(CHEMBL3183703)
Show SMILES CC(C)(O)c1coc(c1)S(=O)(=O)NC(=O)Nc1c2CCCc2cc2CCCc12
Show InChI InChI=1S/C20H24N2O5S/c1-20(2,24)14-10-17(27-11-14)28(25,26)22-19(23)21-18-15-7-3-5-12(15)9-13-6-4-8-16(13)18/h9-11,24H,3-8H2,1-2H3,(H2,21,22,23)
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n/an/a 7n/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of NLRP3 in human monocyte derived macrophages assessed as reduction in LPS-induced IL-1beta production incubated for 30 mins followed by ...


Bioorg Med Chem Lett 28: 793-795 (2018)


Article DOI: 10.1016/j.bmcl.2017.12.054
BindingDB Entry DOI: 10.7270/Q26T0Q81
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
NACHT, LRR and PYD domains-containing protein 3


(Mus musculus)
BDBM50155926
PNG
(CHEMBL3183703)
Show SMILES CC(C)(O)c1coc(c1)S(=O)(=O)NC(=O)Nc1c2CCCc2cc2CCCc12
Show InChI InChI=1S/C20H24N2O5S/c1-20(2,24)14-10-17(27-11-14)28(25,26)22-19(23)21-18-15-7-3-5-12(15)9-13-6-4-8-16(13)18/h9-11,24H,3-8H2,1-2H3,(H2,21,22,23)
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n/an/a 7.5n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of NLRP3 inflammasome activation in LPS-primed mouse bone marrow derived macrophages assessed as reduction in IL-1beta level preincubated ...


Citation and Details

Article DOI: 10.1016/j.bmc.2020.115954
BindingDB Entry DOI: 10.7270/Q2B56PG8
More data for this
Ligand-Target Pair
NACHT, LRR and PYD domains-containing protein 3


(Mus musculus)
BDBM50155926
PNG
(CHEMBL3183703)
Show SMILES CC(C)(O)c1coc(c1)S(=O)(=O)NC(=O)Nc1c2CCCc2cc2CCCc12
Show InChI InChI=1S/C20H24N2O5S/c1-20(2,24)14-10-17(27-11-14)28(25,26)22-19(23)21-18-15-7-3-5-12(15)9-13-6-4-8-16(13)18/h9-11,24H,3-8H2,1-2H3,(H2,21,22,23)
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The University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of NLRP3 inflammasome activation in LPS-stimulated mouse BMDM assessed as reduction in NLRP3 inflammasome-induced IL-1beta production prei...


ACS Med Chem Lett 7: 1034-1038 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00198
BindingDB Entry DOI: 10.7270/Q2HD7XKV
More data for this
Ligand-Target Pair
NACHT, LRR and PYD domains-containing protein 3


(Mus musculus)
BDBM50155926
PNG
(CHEMBL3183703)
Show SMILES CC(C)(O)c1coc(c1)S(=O)(=O)NC(=O)Nc1c2CCCc2cc2CCCc12
Show InChI InChI=1S/C20H24N2O5S/c1-20(2,24)14-10-17(27-11-14)28(25,26)22-19(23)21-18-15-7-3-5-12(15)9-13-6-4-8-16(13)18/h9-11,24H,3-8H2,1-2H3,(H2,21,22,23)
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Shandong University

Curated by ChEMBL


Assay Description
Inhibition of NLRP3 in LPS/ATP-treated mouse bone marrow derived macrophages assessed as reduction in NLRP3 inflammasome activation by measuring redu...


Eur J Med Chem 185: (2020)


Article DOI: 10.1016/j.ejmech.2019.111822
BindingDB Entry DOI: 10.7270/Q2SN0D7D
More data for this
Ligand-Target Pair
NACHT, LRR and PYD domains-containing protein 3


(Mus musculus)
BDBM50155926
PNG
(CHEMBL3183703)
Show SMILES CC(C)(O)c1coc(c1)S(=O)(=O)NC(=O)Nc1c2CCCc2cc2CCCc12
Show InChI InChI=1S/C20H24N2O5S/c1-20(2,24)14-10-17(27-11-14)28(25,26)22-19(23)21-18-15-7-3-5-12(15)9-13-6-4-8-16(13)18/h9-11,24H,3-8H2,1-2H3,(H2,21,22,23)
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n/an/a 7.5n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of NLRP3 inflammasome activation in LPS/nigericin-treated mouse BMDM cells assessed as inhibition of LPS and nigericin-induced IL-1beta pr...


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113417
BindingDB Entry DOI: 10.7270/Q2ZW1QP9
More data for this
Ligand-Target Pair
NACHT, LRR and PYD domains-containing protein 3


(Mus musculus)
BDBM50155926
PNG
(CHEMBL3183703)
Show SMILES CC(C)(O)c1coc(c1)S(=O)(=O)NC(=O)Nc1c2CCCc2cc2CCCc12
Show InChI InChI=1S/C20H24N2O5S/c1-20(2,24)14-10-17(27-11-14)28(25,26)22-19(23)21-18-15-7-3-5-12(15)9-13-6-4-8-16(13)18/h9-11,24H,3-8H2,1-2H3,(H2,21,22,23)
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The University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of NLRP3 in mouse BMDM cells preincubated for 30 mins followed by ATP addition by ELISA analysis


J Med Chem 59: 1691-710 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01091
BindingDB Entry DOI: 10.7270/Q2416ZZM
More data for this
Ligand-Target Pair
NACHT, LRR and PYD domains-containing protein 3


(Mus musculus)
BDBM50155926
PNG
(CHEMBL3183703)
Show SMILES CC(C)(O)c1coc(c1)S(=O)(=O)NC(=O)Nc1c2CCCc2cc2CCCc12
Show InChI InChI=1S/C20H24N2O5S/c1-20(2,24)14-10-17(27-11-14)28(25,26)22-19(23)21-18-15-7-3-5-12(15)9-13-6-4-8-16(13)18/h9-11,24H,3-8H2,1-2H3,(H2,21,22,23)
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TBA

Assay Description
Inhibition of NLRP3 in mouse BMDMs


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01924
BindingDB Entry DOI: 10.7270/Q2ZW1QNV
More data for this
Ligand-Target Pair
NACHT, LRR and PYD domains-containing protein 3


(Homo sapiens (Human))
BDBM50155926
PNG
(CHEMBL3183703)
Show SMILES CC(C)(O)c1coc(c1)S(=O)(=O)NC(=O)Nc1c2CCCc2cc2CCCc12
Show InChI InChI=1S/C20H24N2O5S/c1-20(2,24)14-10-17(27-11-14)28(25,26)22-19(23)21-18-15-7-3-5-12(15)9-13-6-4-8-16(13)18/h9-11,24H,3-8H2,1-2H3,(H2,21,22,23)
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The University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of NLRP3 in human monocyte derived macrophages assessed as reduction in LPS-induced IL-1beta production by ELISA


Bioorg Med Chem Lett 28: 793-795 (2018)


Article DOI: 10.1016/j.bmcl.2017.12.054
BindingDB Entry DOI: 10.7270/Q26T0Q81
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
NACHT, LRR and PYD domains-containing protein 3


(Homo sapiens (Human))
BDBM50155926
PNG
(CHEMBL3183703)
Show SMILES CC(C)(O)c1coc(c1)S(=O)(=O)NC(=O)Nc1c2CCCc2cc2CCCc12
Show InChI InChI=1S/C20H24N2O5S/c1-20(2,24)14-10-17(27-11-14)28(25,26)22-19(23)21-18-15-7-3-5-12(15)9-13-6-4-8-16(13)18/h9-11,24H,3-8H2,1-2H3,(H2,21,22,23)
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Cadila Healthcare Ltd.

Curated by ChEMBL


Assay Description
Inhibition of NLRP3 inflammasome activation in LPS-primed human THP1 cells assessed as reduction in IL-1beta level preincubated for 1 hr followed by ...


ACS Med Chem Lett 11: 414-418 (2020)


Article DOI: 10.1021/acsmedchemlett.9b00433
BindingDB Entry DOI: 10.7270/Q2BR8WP2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
NACHT, LRR and PYD domains-containing protein 3


(Homo sapiens (Human))
BDBM50155926
PNG
(CHEMBL3183703)
Show SMILES CC(C)(O)c1coc(c1)S(=O)(=O)NC(=O)Nc1c2CCCc2cc2CCCc12
Show InChI InChI=1S/C20H24N2O5S/c1-20(2,24)14-10-17(27-11-14)28(25,26)22-19(23)21-18-15-7-3-5-12(15)9-13-6-4-8-16(13)18/h9-11,24H,3-8H2,1-2H3,(H2,21,22,23)
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TBA

Assay Description
Inhibition of NLRP3 in human THP1 cells assessed as inhibition of IL-1beta production


Citation and Details

Article DOI: 10.1016/j.bmcl.2020.127571
BindingDB Entry DOI: 10.7270/Q2SQ9402
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
NACHT, LRR and PYD domains-containing protein 3


(Homo sapiens (Human))
BDBM50155926
PNG
(CHEMBL3183703)
Show SMILES CC(C)(O)c1coc(c1)S(=O)(=O)NC(=O)Nc1c2CCCc2cc2CCCc12
Show InChI InChI=1S/C20H24N2O5S/c1-20(2,24)14-10-17(27-11-14)28(25,26)22-19(23)21-18-15-7-3-5-12(15)9-13-6-4-8-16(13)18/h9-11,24H,3-8H2,1-2H3,(H2,21,22,23)
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TBA

Assay Description
Inhibition of NLRP3 inflammasome activation in LPS-primed human monocyte derived macrophages assessed as reduction in IL-1beta level preincubated for...


Citation and Details

Article DOI: 10.1016/j.bmc.2020.115954
BindingDB Entry DOI: 10.7270/Q2B56PG8
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
NACHT, LRR and PYD domains-containing protein 3


(Homo sapiens (Human))
BDBM50155926
PNG
(CHEMBL3183703)
Show SMILES CC(C)(O)c1coc(c1)S(=O)(=O)NC(=O)Nc1c2CCCc2cc2CCCc12
Show InChI InChI=1S/C20H24N2O5S/c1-20(2,24)14-10-17(27-11-14)28(25,26)22-19(23)21-18-15-7-3-5-12(15)9-13-6-4-8-16(13)18/h9-11,24H,3-8H2,1-2H3,(H2,21,22,23)
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TBA

Assay Description
Inhibition of NLRP3 in human monocyte-derived macrophages


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01924
BindingDB Entry DOI: 10.7270/Q2ZW1QNV
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
NACHT, LRR and PYD domains-containing protein 3


(Homo sapiens (Human))
BDBM50155926
PNG
(CHEMBL3183703)
Show SMILES CC(C)(O)c1coc(c1)S(=O)(=O)NC(=O)Nc1c2CCCc2cc2CCCc12
Show InChI InChI=1S/C20H24N2O5S/c1-20(2,24)14-10-17(27-11-14)28(25,26)22-19(23)21-18-15-7-3-5-12(15)9-13-6-4-8-16(13)18/h9-11,24H,3-8H2,1-2H3,(H2,21,22,23)
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Shandong University

Curated by ChEMBL


Assay Description
Inhibition of NLRP3 in LPS/ATP-treated human monocyte derived macrophages assessed as reduction in NLRP3 inflammasome activation by measuring reducti...


Eur J Med Chem 185: (2020)


Article DOI: 10.1016/j.ejmech.2019.111822
BindingDB Entry DOI: 10.7270/Q2SN0D7D
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
NACHT, LRR and PYD domains-containing protein 3


(Homo sapiens (Human))
BDBM50155926
PNG
(CHEMBL3183703)
Show SMILES CC(C)(O)c1coc(c1)S(=O)(=O)NC(=O)Nc1c2CCCc2cc2CCCc12
Show InChI InChI=1S/C20H24N2O5S/c1-20(2,24)14-10-17(27-11-14)28(25,26)22-19(23)21-18-15-7-3-5-12(15)9-13-6-4-8-16(13)18/h9-11,24H,3-8H2,1-2H3,(H2,21,22,23)
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TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114338
BindingDB Entry DOI: 10.7270/Q2B85D44
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
NACHT, LRR and PYD domains-containing protein 3


(Mus musculus)
BDBM50155926
PNG
(CHEMBL3183703)
Show SMILES CC(C)(O)c1coc(c1)S(=O)(=O)NC(=O)Nc1c2CCCc2cc2CCCc12
Show InChI InChI=1S/C20H24N2O5S/c1-20(2,24)14-10-17(27-11-14)28(25,26)22-19(23)21-18-15-7-3-5-12(15)9-13-6-4-8-16(13)18/h9-11,24H,3-8H2,1-2H3,(H2,21,22,23)
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n/an/a 22n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00523
BindingDB Entry DOI: 10.7270/Q2K35ZNX
More data for this
Ligand-Target Pair
NACHT, LRR and PYD domains-containing protein 3


(Mus musculus)
BDBM50155926
PNG
(CHEMBL3183703)
Show SMILES CC(C)(O)c1coc(c1)S(=O)(=O)NC(=O)Nc1c2CCCc2cc2CCCc12
Show InChI InChI=1S/C20H24N2O5S/c1-20(2,24)14-10-17(27-11-14)28(25,26)22-19(23)21-18-15-7-3-5-12(15)9-13-6-4-8-16(13)18/h9-11,24H,3-8H2,1-2H3,(H2,21,22,23)
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n/an/a 23n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jnatprod.2c00568
BindingDB Entry DOI: 10.7270/Q2JW8JWV
More data for this
Ligand-Target Pair
NACHT, LRR and PYD domains-containing protein 3


(Mus musculus)
BDBM50155926
PNG
(CHEMBL3183703)
Show SMILES CC(C)(O)c1coc(c1)S(=O)(=O)NC(=O)Nc1c2CCCc2cc2CCCc12
Show InChI InChI=1S/C20H24N2O5S/c1-20(2,24)14-10-17(27-11-14)28(25,26)22-19(23)21-18-15-7-3-5-12(15)9-13-6-4-8-16(13)18/h9-11,24H,3-8H2,1-2H3,(H2,21,22,23)
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n/an/a 23n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jnatprod.2c00568
BindingDB Entry DOI: 10.7270/Q2JW8JWV
More data for this
Ligand-Target Pair
NACHT, LRR and PYD domains-containing protein 3


(Homo sapiens (Human))
BDBM50155926
PNG
(CHEMBL3183703)
Show SMILES CC(C)(O)c1coc(c1)S(=O)(=O)NC(=O)Nc1c2CCCc2cc2CCCc12
Show InChI InChI=1S/C20H24N2O5S/c1-20(2,24)14-10-17(27-11-14)28(25,26)22-19(23)21-18-15-7-3-5-12(15)9-13-6-4-8-16(13)18/h9-11,24H,3-8H2,1-2H3,(H2,21,22,23)
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KEGG

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B.MOAD
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n/an/a 29n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c01250
BindingDB Entry DOI: 10.7270/Q2WD44PZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
NACHT, LRR and PYD domains-containing protein 3


(Mus musculus)
BDBM50155926
PNG
(CHEMBL3183703)
Show SMILES CC(C)(O)c1coc(c1)S(=O)(=O)NC(=O)Nc1c2CCCc2cc2CCCc12
Show InChI InChI=1S/C20H24N2O5S/c1-20(2,24)14-10-17(27-11-14)28(25,26)22-19(23)21-18-15-7-3-5-12(15)9-13-6-4-8-16(13)18/h9-11,24H,3-8H2,1-2H3,(H2,21,22,23)
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n/an/a 40n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of NLRP3 in mouse peritoneal macrophages assessed as inhibition of LPS and ATP-induced IL-1beta production pre-stimulated with LPS for 4.5...


J Med Chem 62: 9718-9731 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01155
BindingDB Entry DOI: 10.7270/Q2MP56RB
More data for this
Ligand-Target Pair
NACHT, LRR and PYD domains-containing protein 3


(Mus musculus)
BDBM50155926
PNG
(CHEMBL3183703)
Show SMILES CC(C)(O)c1coc(c1)S(=O)(=O)NC(=O)Nc1c2CCCc2cc2CCCc12
Show InChI InChI=1S/C20H24N2O5S/c1-20(2,24)14-10-17(27-11-14)28(25,26)22-19(23)21-18-15-7-3-5-12(15)9-13-6-4-8-16(13)18/h9-11,24H,3-8H2,1-2H3,(H2,21,22,23)
PDB

UniProtKB/SwissProt

GoogleScholar
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CHEMBL
MCE
PC cid
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Article
PubMed
n/an/a 40n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of NLRP3 in mouse peritoneal macrophages assessed as inhibition of LPS and ATP-induced IL-1beta production pre-stimulated with LPS for 4.5...


J Med Chem 62: 9718-9731 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01155
BindingDB Entry DOI: 10.7270/Q2MP56RB
More data for this
Ligand-Target Pair